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13437 Commits

Author SHA1 Message Date
Oleksandr Motornyi 531061aa10 Update lr_addus_dvpsi.f90 
Bug fix: Code was not working properly for systems with more than 2 atoms per unit cell with US pseudopotentials.
 2017-12-22 15:18:43 +00:00
Paolo Giannozzi 35817d2441 Lines too long 2017-12-21 18:07:35 +01:00
Paolo Giannozzi ed63ae87d5 Various improvements to EXX by Ivan (see release-notes) 2017-12-21 17:45:37 +01:00
Paolo Giannozzi 7f7608d669 Minor changes: added standard header and a few comment, removed unused 
variable and obsolete comment, updated make.depend
 2017-12-21 09:58:48 +01:00
Pietro Delugas b10cb3700e ci tests only on compilation 2017-12-20 19:50:01 +01:00
Pietro Delugas a8e616bd26 Merge branch 'intel_issue' 2017-12-20 19:46:19 +01:00
Pietro Delugas 73177eef32 Merge branch 'master' of gitlab.com:pietrodelugas/q-e 2017-12-20 19:45:55 +01:00
Pietro Delugas 8095e17bb6 Some cleanup of Modules/upf.f90 and Modules/read_upf_schema.f90 
hopefully solving issues with some older version of intel compiler. The
The routine writing a temporary copy of upf files compliant to xml
syntax has been moved in an external module
 2017-12-20 19:42:17 +01:00
Pietro Delugas 44a9cd2768 replaced wrong gitlab-ci file 2017-12-20 18:43:36 +01:00
Pietro Delugas 9f96987872 in upf.f90 the world_comm communicator was used instead of 
intra_image_comm thus breaking image parallelism. Thanks to Andrea dal
Corso for reporting the problem.
 2017-12-20 18:33:49 +01:00
Pietro Delugas 03a6fe69eb Upload New File 2017-12-20 16:03:52 +00:00
Pietro Delugas b090b8b65f Merge branch 'master' of gitlab.com:pietrodelugas/q-e 2017-12-19 11:28:32 +01:00
Pietro Delugas 02756a1bad Merge branch 'master' of gitlab.com:QEF/q-e 2017-12-18 17:38:38 +01:00
Paolo Giannozzi 3f2b1ff7d4 Parallelization over pools of USPP and PAW augmentation terms. Previously those 
terms were replicated on all pools, which was unnecessary and wasteful. Now all
those term are parallelized on all processors, by simply distributing the
number of G-vectors across pools. This also reduces the amount of needed RAM.
 2017-12-17 20:23:18 +01:00
Samuel Ponce 89a13b248b Raised the lambda tolerence for EPW-pl 
From 5E-3 to 1E-2 absolute. This is because of
the recent change since one do not divide by epsilon_HEG anymore.
The the results are 12 times bigger, hence larger absolute error.
 2017-12-16 13:00:33 +00:00
Pietro Delugas e73c37830a Merge branch 'master' of gitlab.com:QEF/q-e 2017-12-16 12:28:42 +01:00
Paolo Giannozzi 8ea3ae7742 The new program open_grid requires a FoX module. Not all compilers complain. 2017-12-16 09:25:27 +01:00
Samuel Ponce cdc319bd5b Update the el-pl reference test. 2017-12-15 13:35:26 +00:00
Pietro Delugas 2127ae94c1 Merge branch 'master' of gitlab.com:QEF/q-e 2017-12-14 16:15:09 +01:00
Pietro Delugas e10bd58598 Merge branch 'master' of gitlab.com:QEF/q-e 2017-12-14 14:01:57 +01:00
Lorenzo Paulatto 335b6b9975 Merge branch 'revert-78e88542' into 'master' 
Revert "I do not like to use xml dyn mat"

See merge request QEF/q-e!1
 2017-12-14 10:17:17 +00:00
Lorenzo Paulatto 1d8654b673 Revert "I do not like to use xml dyn mat" 
This reverts commit 78e8854289
 2017-12-14 10:16:51 +00:00
Lorenzo Paulatto (naquite) e9d7b6544e Merge branch 'master' of https://gitlab.com/QEF/q-e 2017-12-13 20:24:54 +01:00
Lorenzo Paulatto (naquite) 21b434d87e Added FoX and Modules/version.f90 2017-12-13 20:23:36 +01:00
Samuel Ponce 28921a0240 Debug of the el-pl 
Courtesy of C. Verdi.
 2017-12-13 19:15:00 +00:00
Lorenzo Paulatto (naquite) 710336fc70 Avoid printing the q attached to the number 2017-12-13 14:33:04 +01:00
Pietro Delugas da89028df1 Merge branch 'master' of gitlab.com:pietrodelugas/q-e 2017-12-13 14:30:28 +01:00
Pietro Delugas 9d7b33e5e5 Replaces iotk with FoX for reading pseudopotentials in xml format. 
Introduced new reading routines for new upf files with XML schema.
Old UPF files may not have a full compliance to XML syntax, in case of parse errors
an emended copy is written and then parsed.

Signed-off-by: Pietro Delugas <pdelugas@sissa.it>
 2017-12-13 13:53:49 +01:00
Paolo Giannozzi 71fd72ec92 Array igk_l2g_kdip should be dimensioned with the local number of plane waves 
"ngW", not the global number "ngw_g" - noticed by Marco Govoni
 2017-12-13 07:26:28 +01:00
Paolo Giannozzi e3c62ae7c6 Release notes updated 2017-12-12 22:03:18 +01:00
Lorenzo Paulatto (naquite) 78e8854289 I do not like to use xml dyn mat 2017-12-12 17:23:23 +01:00
Lorenzo Paulatto (naquite) 21823b8cfd Small change, do not force wf_collect to be false any more 2017-12-12 17:20:38 +01:00
Lorenzo Paulatto (naquite) c89f8642ef Added a small code that can open the grid of k-points by rotating the wavefunctions, whould work for every case in which EXX works, as it resuses part of the EXX subroutines 2017-12-12 17:19:03 +01:00
Lorenzo Paulatto (naquite) ed2245da86 Added a subroutine that forces the activation of the Hybrid mechanism even when the input_DFT is not et to Hybrid 2017-12-12 17:17:40 +01:00
Lorenzo Paulatto (naquite) 1515c95bec Several fixes to Xanes, mostly just aestetics. Added a xanes_file variable that specifies the output file 2017-12-12 17:11:09 +01:00
Lorenzo Paulatto (naquite) fcdfc2e170 Fix for library mode preventing manypw from being called properly 2017-12-12 17:06:58 +01:00
Paolo Giannozzi 08457673d4 First commit on github! documentation for pw2gw in .def format 2017-12-12 07:11:20 +01:00
giannozz fda42b8045 Added new version of pw2gw with documentation (Olivia Pulci, Davide Grassano, 
Adriano Mosca Conte); version number in documentation updated. Maybe ready?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14038 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-11 10:41:41 +00:00
giannozz 06f57f702e PWscf in "driver" mode with i-Pi wasn't working with k-points and wasn't 
honoring options for interpolation - Thanks to Przemyslaw Juda


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14037 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-10 17:46:21 +00:00
giannozz 34be634901 Ooops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14036 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-10 16:32:52 +00:00
giannozz 587c5771eb Minor final details 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14035 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-09 21:35:25 +00:00
pietrodelugas 82cb20b366 in new xml format qnorm is not written the xml file any more in case of restart and it must be initialized again before calling read_file which also does allocations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14034 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-09 20:52:54 +00:00
giannozz 0b2f1f8698 Incorrect factor multiplying Fermi velocity 
Proble found by Victor Chang and fixed by Mitsuaki Kawamura


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14033 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-09 17:46:20 +00:00
giannozz f2acaf16e5 Tests for COUPLE/ were not compiling either 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14032 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-08 17:38:20 +00:00
giannozz f475c410f9 COUPLE wasn't compiling any longer 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14031 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-08 15:18:04 +00:00
sponce a3e738ab6e Make Buildbot happy again 
Debug sequential version + forgot to pass the handler for epmatwp to the subroutine. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14030 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-08 10:12:23 +00:00
giannozz 6712a70407 Added fix for phonon restart with tetrahedra (Mitsuaki Kawamura), 
release-notes and release script updated for would-be v.6.2.1.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14029 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-08 08:51:22 +00:00
sponce 3aaf0fcfa6 Debug IFC reading in the case of ibrav==0 
Courtesy of W. Li


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14028 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-06 18:49:43 +00:00
giannozz 6b37851bad Updated SCAN for CP (Hsin-Yu Ho and Marcos Calegari Andrade) 
SCAN00 removed, release-notes updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14027 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-06 18:20:35 +00:00
sponce 86264192f4 Open the wp file only once around the q-loop. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14026 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-06 11:25:06 +00:00